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Computationally docked structures of congeneric ligands similar to BDBM34106. This Compound is an exact match to PDB HET ID M07 in crystal structure 2QRG, and this crystal structure was used to guide the docking calculations.
Protein 2QRG
Reference M07, BDBM34106
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM34106 2QRG-results_34106.mol2 11.4026 6600
BDBM34107 2QRG-results_34107.mol2 11.4105 7900
BDBM34108 2QRG-results_34108.mol2 10.8414 19600
BDBM34109 2QRG-results_34109.mol2 10.5325 92500
BDBM34110 2QRG-results_34110.mol2 11.8880 630
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of M07 from the 2QRG is used as reference for docking the others.
CSV file for this table; mol2 file for the ligands.
Docked with Surflex v2710. Full input and output files are here.